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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00

Corrected bug when writing pseudo to EZFIO

This commit is contained in:
Anthony Scemama 2016-02-03 00:37:03 +01:00
parent ccc061fbeb
commit d94138cfed
2 changed files with 308 additions and 265 deletions

View File

@ -1,4 +1,4 @@
open Core.Std;;
open Core.Std
(*
let rec transpose = function
@ -24,5 +24,21 @@ let input_to_sexp s =
print_endline ("("^result^")");
"("^result^")"
|> Sexp.of_string
;;
let rmdir dirname =
let rec remove_one dir =
Sys.chdir dir;
Sys.readdir "."
|> Array.iter ~f:(fun x ->
match (Sys.is_directory x, Sys.is_file x) with
| (`Yes, _) -> remove_one x
| (_, `Yes) -> Sys.remove x
| _ -> failwith ("Unable to remove file "^x^".")
);
Sys.chdir "..";
Unix.rmdir dir
in
remove_one dirname

View File

@ -1,6 +1,6 @@
open Qputils;;
open Qptypes;;
open Core.Std;;
open Qputils
open Qptypes
open Core.Std
let spec =
let open Command.Spec in
@ -316,289 +316,316 @@ let run ?o b c d m p cart xyz_file =
if Sys.file_exists_exn ezfio_file then
failwith (ezfio_file^" already exists");
(* Create EZFIO *)
Ezfio.set_file ezfio_file;
let write_file () =
(* Create EZFIO *)
Ezfio.set_file ezfio_file;
(* Write Pseudo *)
let pseudo =
List.map nuclei ~f:(fun x ->
match pseudo_channel x.Atom.element with
| Some channel -> Pseudo.read_element channel x.Atom.element
| None -> Pseudo.empty x.Atom.element
)
in
(* Write Pseudo *)
let pseudo =
List.map nuclei ~f:(fun x ->
match pseudo_channel x.Atom.element with
| Some channel -> Pseudo.read_element channel x.Atom.element
| None -> Pseudo.empty x.Atom.element
)
in
let molecule =
let n_elec_to_remove =
List.fold pseudo ~init:0 ~f:(fun accu x ->
accu + (Positive_int.to_int x.Pseudo.n_elec))
in
{ Molecule.elec_alpha =
(Elec_alpha_number.to_int molecule.Molecule.elec_alpha)
- n_elec_to_remove/2
|> Elec_alpha_number.of_int;
Molecule.elec_beta =
(Elec_beta_number.to_int molecule.Molecule.elec_beta)
- (n_elec_to_remove - n_elec_to_remove/2)
|> Elec_beta_number.of_int;
Molecule.nuclei =
let charges =
List.map pseudo ~f:(fun x -> Positive_int.to_int x.Pseudo.n_elec
|> Float.of_int)
|> Array.of_list
let molecule =
let n_elec_to_remove =
List.fold pseudo ~init:0 ~f:(fun accu x ->
accu + (Positive_int.to_int x.Pseudo.n_elec))
in
List.mapi molecule.Molecule.nuclei ~f:(fun i x ->
{ x with Atom.charge = (Charge.to_float x.Atom.charge) -. charges.(i)
|> Charge.of_float }
)
}
in
let nuclei =
molecule.Molecule.nuclei @ dummy
in
(* Write Electrons *)
Ezfio.set_electrons_elec_alpha_num ( Elec_alpha_number.to_int
molecule.Molecule.elec_alpha ) ;
Ezfio.set_electrons_elec_beta_num ( Elec_beta_number.to_int
molecule.Molecule.elec_beta ) ;
(* Write Nuclei *)
let labels =
List.map ~f:(fun x->Element.to_string x.Atom.element) nuclei
and charges =
List.map ~f:(fun x-> Atom.(Charge.to_float x.charge)) nuclei
and coords =
(List.map ~f:(fun x-> x.Atom.coord.Point3d.x) nuclei) @
(List.map ~f:(fun x-> x.Atom.coord.Point3d.y) nuclei) @
(List.map ~f:(fun x-> x.Atom.coord.Point3d.z) nuclei) in
let nucl_num = (List.length labels) in
Ezfio.set_nuclei_nucl_num nucl_num ;
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |] ~data:labels);
Ezfio.set_nuclei_nucl_charge (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |] ~data:charges);
Ezfio.set_nuclei_nucl_coord (Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
(* Write pseudopotential *)
let () =
match p with
| None -> Ezfio.set_pseudo_do_pseudo false
| _ -> Ezfio.set_pseudo_do_pseudo true
in
let klocmax =
List.fold pseudo ~init:0 ~f:(fun accu x ->
let x =
List.length x.Pseudo.local
{ Molecule.elec_alpha =
(Elec_alpha_number.to_int molecule.Molecule.elec_alpha)
- n_elec_to_remove/2
|> Elec_alpha_number.of_int;
Molecule.elec_beta =
(Elec_beta_number.to_int molecule.Molecule.elec_beta)
- (n_elec_to_remove - n_elec_to_remove/2)
|> Elec_beta_number.of_int;
Molecule.nuclei =
let charges =
List.map pseudo ~f:(fun x -> Positive_int.to_int x.Pseudo.n_elec
|> Float.of_int)
|> Array.of_list
in
List.mapi molecule.Molecule.nuclei ~f:(fun i x ->
{ x with Atom.charge = (Charge.to_float x.Atom.charge) -. charges.(i)
|> Charge.of_float }
)
}
in
if (x > accu) then x
else accu
)
and kmax =
List.fold pseudo ~init:0 ~f:(fun accu x ->
let x =
List.length x.Pseudo.non_local
let nuclei =
molecule.Molecule.nuclei @ dummy
in
if (x > accu) then x
else accu
)
and lmax =
List.fold pseudo ~init:0 ~f:(fun accu x ->
let x =
List.fold x.Pseudo.non_local ~init:0 ~f:(fun accu (x,_) ->
(* Write Electrons *)
Ezfio.set_electrons_elec_alpha_num ( Elec_alpha_number.to_int
molecule.Molecule.elec_alpha ) ;
Ezfio.set_electrons_elec_beta_num ( Elec_beta_number.to_int
molecule.Molecule.elec_beta ) ;
(* Write Nuclei *)
let labels =
List.map ~f:(fun x->Element.to_string x.Atom.element) nuclei
and charges =
List.map ~f:(fun x-> Atom.(Charge.to_float x.charge)) nuclei
and coords =
(List.map ~f:(fun x-> x.Atom.coord.Point3d.x) nuclei) @
(List.map ~f:(fun x-> x.Atom.coord.Point3d.y) nuclei) @
(List.map ~f:(fun x-> x.Atom.coord.Point3d.z) nuclei) in
let nucl_num = (List.length labels) in
Ezfio.set_nuclei_nucl_num nucl_num ;
Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |] ~data:labels);
Ezfio.set_nuclei_nucl_charge (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |] ~data:charges);
Ezfio.set_nuclei_nucl_coord (Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coords);
(* Write pseudopotential *)
let () =
match p with
| None -> Ezfio.set_pseudo_do_pseudo false
| _ -> Ezfio.set_pseudo_do_pseudo true
in
let klocmax =
List.fold pseudo ~init:0 ~f:(fun accu x ->
let x =
Positive_int.to_int x.Pseudo.Primitive_non_local.proj
List.length x.Pseudo.local
in
if (x > accu) then x
else accu
)
and lmax =
List.fold pseudo ~init:0 ~f:(fun accu x ->
let x =
List.fold x.Pseudo.non_local ~init:0 ~f:(fun accu (x,_) ->
let x =
Positive_int.to_int x.Pseudo.Primitive_non_local.proj
in
if (x > accu) then x
else accu
)
in
if (x > accu) then x
else accu
)
in
if (x > accu) then x
else accu
)
in
let () =
Ezfio.set_pseudo_pseudo_klocmax klocmax;
Ezfio.set_pseudo_pseudo_kmax kmax;
Ezfio.set_pseudo_pseudo_lmax lmax;
let tmp_array_v_k, tmp_array_dz_k, tmp_array_n_k =
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0
in
List.iteri pseudo ~f:(fun j x ->
List.iteri x.Pseudo.local ~f:(fun i (y,c) ->
tmp_array_v_k.(i).(j) <- AO_coef.to_float c;
let y, z =
AO_expo.to_float y.Pseudo.Primitive_local.expo,
R_power.to_int y.Pseudo.Primitive_local.r_power
let kmax =
Array.init (lmax+1) ~f:(fun i->
List.map pseudo ~f:(fun x ->
List.filter x.Pseudo.non_local ~f:(fun (y,_) ->
(Positive_int.to_int y.Pseudo.Primitive_non_local.proj) = i)
|> List.length )
|> List.fold ~init:0 ~f:(fun accu x ->
if accu > x then accu else x)
)
|> Array.fold ~init:0 ~f:(fun accu i ->
if i > accu then i else accu)
in
let () =
Ezfio.set_pseudo_pseudo_klocmax klocmax;
Ezfio.set_pseudo_pseudo_kmax kmax;
Ezfio.set_pseudo_pseudo_lmax lmax;
let tmp_array_v_k, tmp_array_dz_k, tmp_array_n_k =
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0. ,
Array.make_matrix ~dimx:klocmax ~dimy:nucl_num 0
in
tmp_array_dz_k.(i).(j) <- y;
tmp_array_n_k.(i).(j) <- z;
)
);
let concat_2d tmp_array =
let data =
Array.map tmp_array ~f:Array.to_list
|> Array.to_list
|> List.concat
in
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data
in
concat_2d tmp_array_v_k
|> Ezfio.set_pseudo_pseudo_v_k ;
concat_2d tmp_array_dz_k
|> Ezfio.set_pseudo_pseudo_dz_k;
concat_2d tmp_array_n_k
|> Ezfio.set_pseudo_pseudo_n_k;
List.iteri pseudo ~f:(fun j x ->
List.iteri x.Pseudo.local ~f:(fun i (y,c) ->
tmp_array_v_k.(i).(j) <- AO_coef.to_float c;
let y, z =
AO_expo.to_float y.Pseudo.Primitive_local.expo,
R_power.to_int y.Pseudo.Primitive_local.r_power
in
tmp_array_dz_k.(i).(j) <- y;
tmp_array_n_k.(i).(j) <- z;
)
);
let concat_2d tmp_array =
let data =
Array.map tmp_array ~f:Array.to_list
|> Array.to_list
|> List.concat
in
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[|nucl_num ; klocmax|] ~data
in
concat_2d tmp_array_v_k
|> Ezfio.set_pseudo_pseudo_v_k ;
concat_2d tmp_array_dz_k
|> Ezfio.set_pseudo_pseudo_dz_k;
concat_2d tmp_array_n_k
|> Ezfio.set_pseudo_pseudo_n_k;
let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl =
Array.create ~len:(lmax+1)
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
Array.create ~len:(lmax+1)
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. ),
Array.create ~len:(lmax+1)
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 )
in
List.iteri pseudo ~f:(fun j x ->
List.iteri x.Pseudo.non_local ~f:(fun i (y,c) ->
let k, y, z =
Positive_int.to_int y.Pseudo.Primitive_non_local.proj,
AO_expo.to_float y.Pseudo.Primitive_non_local.expo,
R_power.to_int y.Pseudo.Primitive_non_local.r_power
let tmp_array_v_kl, tmp_array_dz_kl, tmp_array_n_kl =
Array.init (lmax+1) ~f:(fun _ ->
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
Array.init (lmax+1) ~f:(fun _ ->
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0. )),
Array.init (lmax+1) ~f:(fun _ ->
(Array.make_matrix ~dimx:kmax ~dimy:nucl_num 0 ))
in
tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c;
tmp_array_dz_kl.(k).(i).(j) <- y;
tmp_array_n_kl.(k).(i).(j) <- z;
)
);
let concat_3d tmp_array =
let data =
Array.map tmp_array ~f:(fun x ->
Array.map x ~f:Array.to_list
|> Array.to_list
|> List.concat)
|> Array.to_list
List.iteri pseudo ~f:(fun j x ->
let last_idx =
Array.create ~len:(lmax+1) 0
in
List.iter x.Pseudo.non_local ~f:(fun (y,c) ->
let k, y, z =
Positive_int.to_int y.Pseudo.Primitive_non_local.proj,
AO_expo.to_float y.Pseudo.Primitive_non_local.expo,
R_power.to_int y.Pseudo.Primitive_non_local.r_power
in
let i =
last_idx.(k)
in
tmp_array_v_kl.(k).(i).(j) <- AO_coef.to_float c;
tmp_array_dz_kl.(k).(i).(j) <- y;
tmp_array_n_kl.(k).(i).(j) <- z;
last_idx.(k) <- i+1;
)
);
let concat_3d tmp_array =
let data =
Array.map tmp_array ~f:(fun x ->
Array.map x ~f:Array.to_list
|> Array.to_list
|> List.concat)
|> Array.to_list
|> List.concat
in
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[|nucl_num ; kmax ; lmax+1|] ~data
in
concat_3d tmp_array_v_kl
|> Ezfio.set_pseudo_pseudo_v_kl ;
concat_3d tmp_array_dz_kl
|> Ezfio.set_pseudo_pseudo_dz_kl ;
concat_3d tmp_array_n_kl
|> Ezfio.set_pseudo_pseudo_n_kl ;
in
(* Write Basis set *)
let basis =
let nmax =
Nucl_number.get_max ()
in
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
| [] -> accu
| e::tail ->
let new_accu =
(e,(Nucl_number.of_int ~max:nmax n))::accu
in
do_work new_accu (n+1) tail
in
let result = do_work [] 1 nuclei
|> List.rev
|> List.map ~f:(fun (x,i) ->
try
let e =
match x.Atom.element with
| Element.X -> Element.H
| e -> e
in
Basis.read_element (basis_channel x.Atom.element) i e
with
| End_of_file -> failwith
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
)
|> List.concat
in
(* close all in_channels *)
result
in
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[|nucl_num ; kmax ; lmax+1|] ~data
in
concat_3d tmp_array_v_kl
|> Ezfio.set_pseudo_pseudo_v_kl ;
concat_3d tmp_array_dz_kl
|> Ezfio.set_pseudo_pseudo_dz_kl ;
concat_3d tmp_array_n_kl
|> Ezfio.set_pseudo_pseudo_n_kl ;
in
(* Write Basis set *)
let basis =
let nmax =
Nucl_number.get_max ()
in
let rec do_work (accu:(Atom.t*Nucl_number.t) list) (n:int) = function
| [] -> accu
| e::tail ->
let new_accu =
(e,(Nucl_number.of_int ~max:nmax n))::accu
let long_basis = Long_basis.of_basis basis in
let ao_num = List.length long_basis in
Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b;
let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Nucl_number.to_int n)
and ao_power=
let l = List.map long_basis ~f:(fun (x,_,_) -> x) in
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) )@
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) )@
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) )
in
do_work new_accu (n+1) tail
in
let result = do_work [] 1 nuclei
|> List.rev
|> List.map ~f:(fun (x,i) ->
try
let e =
match x.Atom.element with
| Element.X -> Element.H
| e -> e
in
Basis.read_element (basis_channel x.Atom.element) i e
with
| End_of_file -> failwith
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
)
|> List.concat
in
(* close all in_channels *)
result
in
let long_basis = Long_basis.of_basis basis in
let ao_num = List.length long_basis in
Ezfio.set_ao_basis_ao_num ao_num;
Ezfio.set_ao_basis_ao_basis b;
let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Nucl_number.to_int n)
and ao_power=
let l = List.map long_basis ~f:(fun (x,_,_) -> x) in
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) )@
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) )@
(List.map l ~f:(fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) )
in
let ao_prim_num_max = List.fold ~init:0 ~f:(fun s x ->
if x > s then x
else s) ao_prim_num
in
let gtos =
List.map long_basis ~f:(fun (_,x,_) -> x)
in
let create_expo_coef ec =
let coefs =
begin match ec with
| `Coefs -> List.map gtos ~f:(fun x->
List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) )
| `Expos -> List.map gtos ~f:(fun x->
List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float
prim.Primitive.expo) )
end
let ao_prim_num_max = List.fold ~init:0 ~f:(fun s x ->
if x > s then x
else s) ao_prim_num
in
let rec get_n n accu = function
| [] -> List.rev accu
| h::tail ->
let y =
begin match List.nth h n with
| Some x -> x
| None -> 0.
let gtos =
List.map long_basis ~f:(fun (_,x,_) -> x)
in
let create_expo_coef ec =
let coefs =
begin match ec with
| `Coefs -> List.map gtos ~f:(fun x->
List.map x.Gto.lc ~f:(fun (_,coef) -> AO_coef.to_float coef) )
| `Expos -> List.map gtos ~f:(fun x->
List.map x.Gto.lc ~f:(fun (prim,_) -> AO_expo.to_float
prim.Primitive.expo) )
end
in
get_n n (y::accu) tail
in
let rec get_n n accu = function
| [] -> List.rev accu
| h::tail ->
let y =
begin match List.nth h n with
| Some x -> x
| None -> 0.
end
in
get_n n (y::accu) tail
in
let rec build accu = function
| n when n=ao_prim_num_max -> accu
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
in
build [] 0
in
let rec build accu = function
| n when n=ao_prim_num_max -> accu
| n -> build ( accu @ (get_n n [] coefs) ) (n+1)
in
build [] 0
in
let ao_coef = create_expo_coef `Coefs
and ao_expo = create_expo_coef `Expos
let ao_coef = create_expo_coef `Coefs
and ao_expo = create_expo_coef `Expos
in
let () =
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
Ezfio.set_ao_basis_ao_cartesian(cart);
in
match Input.Ao_basis.read () with
| None -> failwith "Error in basis"
| Some x -> Input.Ao_basis.write x
in
let () =
Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ;
Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ;
Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ;
Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ;
Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list
~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ;
Ezfio.set_ao_basis_ao_cartesian(cart);
in
match Input.Ao_basis.read () with
| None -> failwith "Error in basis"
| Some x -> Input.Ao_basis.write x
try write_file () with
| ex ->
begin
begin
match Sys.is_directory ezfio_file with
| `Yes -> rmdir ezfio_file
| _ -> ()
end;
raise ex;
end
in ()